prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol

C6H12O3S2 — CID 155045725

IUPACprop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol
SMILESC=CCS.C=CCS(=O)(=O)O
InChIInChI=1S/C3H6O3S.C3H6S/c1-2-3-7(4,5)6;1-2-3-4/h2H,1,3H2,(H,4,5,6);2,4H,1,3H2
InChIKeyGPFUKNJTCPONPB-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.16
Rot. Bonds3

About prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol

prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol (PubChem CID 155045725) has the molecular formula C6H12O3S2 and a molecular weight of 196.29 g/mol. Its IUPAC name is prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol.

Molecular Properties

Compound Nameprop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol
PubChem CID155045725
Molecular FormulaC6H12O3S2
Molecular Weight196.29 g/mol
Exact Mass196.02
IUPAC Nameprop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol
SMILESC=CCS.C=CCS(=O)(=O)O
InChIInChI=1S/C3H6O3S.C3H6S/c1-2-3-7(4,5)6;1-2-3-4/h2H,1,3H2,(H,4,5,6);2,4H,1,3H2
InChIKeyGPFUKNJTCPONPB-UHFFFAOYSA-N
XLogP1.16
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

phosphane;prop-2-ene-1-sulfonic acid
CID 87475193
nickel;prop-2-ene-1-sulfonic acid
CID 87111330
ethenol;prop-2-ene-1-sulfonic acid
CID 174528992
cesium;hydride;prop-2-ene-1-sulfonic acid
CID 173073935
trisodium;hydride;pentakis(prop-2-ene-1-sulfonic acid)
CID 173239451
sodium;prop-1-ene;prop-2-ene-1-sulfonic acid
CID 88807724
ethenesulfonic acid;prop-2-ene-1-sulfonic acid
CID 87136700
dihydroxy(oxo)phosphanium;prop-2-ene-1-sulfonic acid
CID 87348389
sodium;prop-2-ene-1-sulfonic acid;trifluoromethane
CID 174596418
ethenyl methanesulfonate;prop-2-ene-1-sulfonic acid
CID 175807868
platinum;prop-2-ene-1-thiol
CID 174777165
prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium
CID 88536950

Frequently Asked Questions

What is the IUPAC name of prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol?
The IUPAC name of prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol (CID 155045725) is prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol.
What is the SMILES notation for prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol?
The canonical SMILES for prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol is C=CCS.C=CCS(=O)(=O)O.
What is the InChIKey of prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol?
The InChIKey is GPFUKNJTCPONPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3S.C3H6S/c1-2-3-7(4,5)6;1-2-3-4/h2H,1,3H2,(H,4,5,6);2,4H,1,3H2.
What are the key properties of prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol?
prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol has a molecular weight of 196.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol is sourced from PubChem (CID 155045725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).